methyl 3-({2-[(2S)-2-{[(1S)-3-methyl-1-[({[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate

• ChemBase ID: 106335
• Molecular Formular: C30H36F3N5O9
• Molecular Mass: 667.6301496
• Monoisotopic Mass: 667.24651242
• SMILES: COC(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: COC(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC(C)C
• InChI: InChI=1S/C30H36F3N5O9/c1-16(2)11-20(37-29(45)21-5-4-10-38(21)25(41)15-34-23(39)8-9-26(42)46-3)28(44)35-14-24(40)36-17-6-7-18-19(30(31,32)33)13-27(43)47-22(18)12-17/h6-7,12-13,16,20-21H,4-5,8-11,14-15H2,1-3H3,(H,34,39)(H,35,44)(H,36,40)(H,37,45)/t20-,21-/m0/s1
• InChIKey: MTSLIQWUISSZGD-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[(2S)-2-{[(1S)-3-methyl-1-[({[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate
• IUPAC Traditional name: methyl 3-({2-[(2S)-2-{[(1S)-3-methyl-1-[({[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate
• Synonyms: MeOSuc-Gly-Pro-Leu-Gly-Pro-AFC; MeOSuc-GPLGP-AFC; MeOSuc-Gly-Pro-Leu-Gly-Pro-7-Amino-4-trifluoromethylcoumarin

Database IDs

• PubChem SID: 162105401
• PubChem CID: 25108555

CALCULATED PROPERTIES

• Acid pKa: 11.645967
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.10118055
• LogD (pH = 7.4): -0.10120218
• Log P: -0.101180255
• Molar Refractivity: 158.853 cm^3
• Polarizability: 60.06062 Å^3
• Polar Surface Area: 189.31 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03AFC100

A fluorogenic substrate for Bacterial Collagenase (Mast Cell).